CID 87929262

C19H16AsCl2N4O4 — CID 87929262

IUPAC—
SMILESNc1nc([As]CCCc2[nH]cc(-c3ccc(Cl)cc3Cl)c2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H16AsCl2N4O4/c21-10-3-4-11(13(22)8-10)12-9-24-14(17(12)19(27)28)2-1-7-20-16-6-5-15(26(29)30)18(23)25-16/h3-6,8-9,24H,1-2,7H2,(H2,23,25)(H,27,28)
InChIKeyDHWAZYCVFYQOSB-UHFFFAOYSA-N
MW510.19 g/mol
LogP3.95
Rot. Bonds8

About CID 87929262

CID 87929262 (PubChem CID 87929262) has the molecular formula C19H16AsCl2N4O4 and a molecular weight of 510.19 g/mol.

Molecular Properties

Compound NameCID 87929262
PubChem CID87929262
Molecular FormulaC19H16AsCl2N4O4
Molecular Weight510.19 g/mol
Exact Mass508.98
IUPAC Name—
SMILESNc1nc([As]CCCc2[nH]cc(-c3ccc(Cl)cc3Cl)c2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H16AsCl2N4O4/c21-10-3-4-11(13(22)8-10)12-9-24-14(17(12)19(27)28)2-1-7-20-16-6-5-15(26(29)30)18(23)25-16/h3-6,8-9,24H,1-2,7H2,(H2,23,25)(H,27,28)
InChIKeyDHWAZYCVFYQOSB-UHFFFAOYSA-N
XLogP3.95
TPSA135.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.19
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrrole-3-carboxamide;1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)pyrrole-3-carboxylic acid;(2S)-2-aminopropan-1-ol
CID 161084712
N-[4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-2-bromoacetamide
CID 22254164
tert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate
CID 142948767
2-(2,4-dichlorophenyl)-4-nitroquinoline
CID 101421541
2,6-diamino-5-(2,4-dichlorophenyl)pyrimidine-4-carboxylic acid
CID 19705121
3-(2,4-dichlorophenyl)-4-nitro-1H-pyrrole-2-carbaldehyde
CID 15033119
5-chloro-2-(2,4-dichlorophenyl)aniline
CID 70539769
N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-6-(2,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-amine;2,2,2-trifluoroacetic acid
CID 123447063
5-chloro-2-(3,4-dinitrophenyl)benzoic acid
CID 174261890
4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid
CID 63082703
6-amino-5-(2,4-dichlorophenyl)pyridine-3-carboxylic acid
CID 133087190
6-N-[1-amino-2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]propan-2-yl]-3-nitropyridine-2,6-diamine
CID 90990371

Frequently Asked Questions

What is the IUPAC name of CID 87929262?
The IUPAC name of CID 87929262 (CID 87929262) is not available.
What is the SMILES notation for CID 87929262?
The canonical SMILES for CID 87929262 is Nc1nc([As]CCCc2[nH]cc(-c3ccc(Cl)cc3Cl)c2C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of CID 87929262?
The InChIKey is DHWAZYCVFYQOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16AsCl2N4O4/c21-10-3-4-11(13(22)8-10)12-9-24-14(17(12)19(27)28)2-1-7-20-16-6-5-15(26(29)30)18(23)25-16/h3-6,8-9,24H,1-2,7H2,(H2,23,25)(H,27,28).
What are the key properties of CID 87929262?
CID 87929262 has a molecular weight of 510.19 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87929262 is sourced from PubChem (CID 87929262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).