benzene-1,4-diamine;2-chloro-5-nitropyridine;4-[(5-nitro-2-pyridinyl)methyl]aniline

C23H22ClN7O4 — CID 158267247

IUPACbenzene-1,4-diamine;2-chloro-5-nitropyridine;4-[(5-nitro-2-pyridinyl)methyl]aniline
SMILESNc1ccc(Cc2ccc([N+](=O)[O-])cn2)cc1.Nc1ccc(N)cc1.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C12H11N3O2.C6H8N2.C5H3ClN2O2/c13-10-3-1-9(2-4-10)7-11-5-6-12(8-14-11)15(16)17;7-5-1-2-6(8)4-3-5;6-5-2-1-4(3-7-5)8(9)10/h1-6,8H,7,13H2;1-4H,7-8H2;1-3H
InChIKeyGIPGKYVZCUVYDC-UHFFFAOYSA-N
MW495.93 g/mol
LogP4.66
Rot. Bonds4

About benzene-1,4-diamine;2-chloro-5-nitropyridine;4-[(5-nitro-2-pyridinyl)methyl]aniline

benzene-1,4-diamine;2-chloro-5-nitropyridine;4-[(5-nitro-2-pyridinyl)methyl]aniline (PubChem CID 158267247) has the molecular formula C23H22ClN7O4 and a molecular weight of 495.93 g/mol. Its IUPAC name is benzene-1,4-diamine;2-chloro-5-nitropyridine;4-[(5-nitro-2-pyridinyl)methyl]aniline.

Molecular Properties

Compound Namebenzene-1,4-diamine;2-chloro-5-nitropyridine;4-[(5-nitro-2-pyridinyl)methyl]aniline
PubChem CID158267247
Molecular FormulaC23H22ClN7O4
Molecular Weight495.93 g/mol
Exact Mass495.14
IUPAC Namebenzene-1,4-diamine;2-chloro-5-nitropyridine;4-[(5-nitro-2-pyridinyl)methyl]aniline
SMILESNc1ccc(Cc2ccc([N+](=O)[O-])cn2)cc1.Nc1ccc(N)cc1.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C12H11N3O2.C6H8N2.C5H3ClN2O2/c13-10-3-1-9(2-4-10)7-11-5-6-12(8-14-11)15(16)17;7-5-1-2-6(8)4-3-5;6-5-2-1-4(3-7-5)8(9)10/h1-6,8H,7,13H2;1-4H,7-8H2;1-3H
InChIKeyGIPGKYVZCUVYDC-UHFFFAOYSA-N
XLogP4.66
TPSA190.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.93
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diamine;2-chloro-5-nitropyridine;4-[(5-nitro-2-pyridinyl)methyl]aniline?
The IUPAC name of benzene-1,4-diamine;2-chloro-5-nitropyridine;4-[(5-nitro-2-pyridinyl)methyl]aniline (CID 158267247) is benzene-1,4-diamine;2-chloro-5-nitropyridine;4-[(5-nitro-2-pyridinyl)methyl]aniline.
What is the SMILES notation for benzene-1,4-diamine;2-chloro-5-nitropyridine;4-[(5-nitro-2-pyridinyl)methyl]aniline?
The canonical SMILES for benzene-1,4-diamine;2-chloro-5-nitropyridine;4-[(5-nitro-2-pyridinyl)methyl]aniline is Nc1ccc(Cc2ccc([N+](=O)[O-])cn2)cc1.Nc1ccc(N)cc1.O=[N+]([O-])c1ccc(Cl)nc1.
What is the InChIKey of benzene-1,4-diamine;2-chloro-5-nitropyridine;4-[(5-nitro-2-pyridinyl)methyl]aniline?
The InChIKey is GIPGKYVZCUVYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2.C6H8N2.C5H3ClN2O2/c13-10-3-1-9(2-4-10)7-11-5-6-12(8-14-11)15(16)17;7-5-1-2-6(8)4-3-5;6-5-2-1-4(3-7-5)8(9)10/h1-6,8H,7,13H2;1-4H,7-8H2;1-3H.
What are the key properties of benzene-1,4-diamine;2-chloro-5-nitropyridine;4-[(5-nitro-2-pyridinyl)methyl]aniline?
benzene-1,4-diamine;2-chloro-5-nitropyridine;4-[(5-nitro-2-pyridinyl)methyl]aniline has a molecular weight of 495.93 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diamine;2-chloro-5-nitropyridine;4-[(5-nitro-2-pyridinyl)methyl]aniline is sourced from PubChem (CID 158267247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).