2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide

C20H15N3O4 — CID 134117537

IUPAC2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide
SMILESC#CCN(CC#C)C(=O)c1ccc(C(=O)N(CC#C)CC#C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15N3O4/c1-5-11-21(12-6-2)19(24)16-9-10-17(18(15-16)23(26)27)20(25)22(13-7-3)14-8-4/h1-4,9-10,15H,11-14H2
InChIKeyCLUNPHXBWQDPFR-UHFFFAOYSA-N
MW361.36 g/mol
LogP1.01
Rot. Bonds7

About 2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide

2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide (PubChem CID 134117537) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide
PubChem CID134117537
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide
SMILESC#CCN(CC#C)C(=O)c1ccc(C(=O)N(CC#C)CC#C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15N3O4/c1-5-11-21(12-6-2)19(24)16-9-10-17(18(15-16)23(26)27)20(25)22(13-7-3)14-8-4/h1-4,9-10,15H,11-14H2
InChIKeyCLUNPHXBWQDPFR-UHFFFAOYSA-N
XLogP1.01
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid
CID 79273777
N-ethyl-3-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 78970396
2-nitro-1-N,1-N,4-N,4-N-tetra(propan-2-yl)benzene-1,4-dicarboxamide
CID 134117698
3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide
CID 115532732
3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 113452700
4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide
CID 86849744
4-ethynyl-N,N-dimethyl-3-nitrobenzamide
CID 57331452
2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide
CID 78970643
N-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide
CID 115532484
N-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide
CID 71558112
2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
CID 54900924
4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide
CID 58911744

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide?
The IUPAC name of 2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide (CID 134117537) is 2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide is C#CCN(CC#C)C(=O)c1ccc(C(=O)N(CC#C)CC#C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide?
The InChIKey is CLUNPHXBWQDPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-5-11-21(12-6-2)19(24)16-9-10-17(18(15-16)23(26)27)20(25)22(13-7-3)14-8-4/h1-4,9-10,15H,11-14H2.
What are the key properties of 2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide?
2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide has a molecular weight of 361.36 g/mol, XLogP of 1.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 134117537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).