N,N-diethylethanamine;4-nitroaniline;5-nitro-N-(4-nitrophenyl)pyridine-2-carboxamide;5-nitropyridine-2-carbonyl chloride

C30H32ClN9O10 — CID 159058072

IUPACN,N-diethylethanamine;4-nitroaniline;5-nitro-N-(4-nitrophenyl)pyridine-2-carboxamide;5-nitropyridine-2-carbonyl chloride
SMILESCCN(CC)CC.Nc1ccc([N+](=O)[O-])cc1.O=C(Cl)c1ccc([N+](=O)[O-])cn1.O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H8N4O5.C6H3ClN2O3.C6H6N2O2.C6H15N/c17-12(11-6-5-10(7-13-11)16(20)21)14-8-1-3-9(4-2-8)15(18)19;7-6(10)5-2-1-4(3-8-5)9(11)12;7-5-1-3-6(4-2-5)8(9)10;1-4-7(5-2)6-3/h1-7H,(H,14,17);1-3H;1-4H,7H2;4-6H2,1-3H3
InChIKeyJYCNLBVBDYASKA-UHFFFAOYSA-N
MW714.09 g/mol
LogP6.04
Rot. Bonds10

About N,N-diethylethanamine;4-nitroaniline;5-nitro-N-(4-nitrophenyl)pyridine-2-carboxamide;5-nitropyridine-2-carbonyl chloride

N,N-diethylethanamine;4-nitroaniline;5-nitro-N-(4-nitrophenyl)pyridine-2-carboxamide;5-nitropyridine-2-carbonyl chloride (PubChem CID 159058072) has the molecular formula C30H32ClN9O10 and a molecular weight of 714.09 g/mol. Its IUPAC name is N,N-diethylethanamine;4-nitroaniline;5-nitro-N-(4-nitrophenyl)pyridine-2-carboxamide;5-nitropyridine-2-carbonyl chloride.

Molecular Properties

Compound NameN,N-diethylethanamine;4-nitroaniline;5-nitro-N-(4-nitrophenyl)pyridine-2-carboxamide;5-nitropyridine-2-carbonyl chloride
PubChem CID159058072
Molecular FormulaC30H32ClN9O10
Molecular Weight714.09 g/mol
Exact Mass713.20
IUPAC NameN,N-diethylethanamine;4-nitroaniline;5-nitro-N-(4-nitrophenyl)pyridine-2-carboxamide;5-nitropyridine-2-carbonyl chloride
SMILESCCN(CC)CC.Nc1ccc([N+](=O)[O-])cc1.O=C(Cl)c1ccc([N+](=O)[O-])cn1.O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H8N4O5.C6H3ClN2O3.C6H6N2O2.C6H15N/c17-12(11-6-5-10(7-13-11)16(20)21)14-8-1-3-9(4-2-8)15(18)19;7-6(10)5-2-1-4(3-8-5)9(11)12;7-5-1-3-6(4-2-5)8(9)10;1-4-7(5-2)6-3/h1-7H,(H,14,17);1-3H;1-4H,7H2;4-6H2,1-3H3
InChIKeyJYCNLBVBDYASKA-UHFFFAOYSA-N
XLogP6.04
TPSA273.77 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.09
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N,N-diethylethanamine;4-nitroaniline;5-nitro-N-(4-nitrophenyl)pyridine-2-carboxamide;5-nitropyridine-2-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;4-nitroaniline;5-nitro-N-(4-nitrophenyl)pyridine-2-carboxamide;5-nitropyridine-2-carbonyl chloride?
The IUPAC name of N,N-diethylethanamine;4-nitroaniline;5-nitro-N-(4-nitrophenyl)pyridine-2-carboxamide;5-nitropyridine-2-carbonyl chloride (CID 159058072) is N,N-diethylethanamine;4-nitroaniline;5-nitro-N-(4-nitrophenyl)pyridine-2-carboxamide;5-nitropyridine-2-carbonyl chloride.
What is the SMILES notation for N,N-diethylethanamine;4-nitroaniline;5-nitro-N-(4-nitrophenyl)pyridine-2-carboxamide;5-nitropyridine-2-carbonyl chloride?
The canonical SMILES for N,N-diethylethanamine;4-nitroaniline;5-nitro-N-(4-nitrophenyl)pyridine-2-carboxamide;5-nitropyridine-2-carbonyl chloride is CCN(CC)CC.Nc1ccc([N+](=O)[O-])cc1.O=C(Cl)c1ccc([N+](=O)[O-])cn1.O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of N,N-diethylethanamine;4-nitroaniline;5-nitro-N-(4-nitrophenyl)pyridine-2-carboxamide;5-nitropyridine-2-carbonyl chloride?
The InChIKey is JYCNLBVBDYASKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O5.C6H3ClN2O3.C6H6N2O2.C6H15N/c17-12(11-6-5-10(7-13-11)16(20)21)14-8-1-3-9(4-2-8)15(18)19;7-6(10)5-2-1-4(3-8-5)9(11)12;7-5-1-3-6(4-2-5)8(9)10;1-4-7(5-2)6-3/h1-7H,(H,14,17);1-3H;1-4H,7H2;4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;4-nitroaniline;5-nitro-N-(4-nitrophenyl)pyridine-2-carboxamide;5-nitropyridine-2-carbonyl chloride?
N,N-diethylethanamine;4-nitroaniline;5-nitro-N-(4-nitrophenyl)pyridine-2-carboxamide;5-nitropyridine-2-carbonyl chloride has a molecular weight of 714.09 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;4-nitroaniline;5-nitro-N-(4-nitrophenyl)pyridine-2-carboxamide;5-nitropyridine-2-carbonyl chloride is sourced from PubChem (CID 159058072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).