CID 87865961

C14H23AsN6O2 — CID 87865961

IUPAC—
SMILESNCCc1ccccc1NC[C@@H]([As])CCC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C14H23AsN6O2/c15-12(5-3-9-18-14(17)20-21(22)23)10-19-13-6-2-1-4-11(13)7-8-16/h1-2,4,6,12,19H,3,5,7-10,16H2,(H3,17,18,20)/t12-/m0/s1
InChIKeyZIDULOJFLZXSSL-LBPRGKRZSA-N
MW382.30 g/mol
LogP0.43
Rot. Bonds10

About CID 87865961

CID 87865961 (PubChem CID 87865961) has the molecular formula C14H23AsN6O2 and a molecular weight of 382.30 g/mol.

Molecular Properties

Compound NameCID 87865961
PubChem CID87865961
Molecular FormulaC14H23AsN6O2
Molecular Weight382.30 g/mol
Exact Mass382.11
IUPAC Name—
SMILESNCCc1ccccc1NC[C@@H]([As])CCC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C14H23AsN6O2/c15-12(5-3-9-18-14(17)20-21(22)23)10-19-13-6-2-1-4-11(13)7-8-16/h1-2,4,6,12,19H,3,5,7-10,16H2,(H3,17,18,20)/t12-/m0/s1
InChIKeyZIDULOJFLZXSSL-LBPRGKRZSA-N
XLogP0.43
TPSA131.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 50.43
H-Bond Donors ≤ 54
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid
CID 44570841
2-(4-amino-5-anilinopentyl)-1-nitroguanidine
CID 23523613
(3S)-3-amino-6-[[amino(nitramido)methylidene]amino]-2-hydroxy-N-(2-phenylethyl)hexanamide
CID 11439567
2-amino-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 14179321
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-methylpentanamide
CID 154445908
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide
CID 46936229
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
CID 10811418
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane
CID 158070243
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270
(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 10528199
methyl (2S)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
CID 10696087
benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 11260162

Frequently Asked Questions

What is the IUPAC name of CID 87865961?
The IUPAC name of CID 87865961 (CID 87865961) is not available.
What is the SMILES notation for CID 87865961?
The canonical SMILES for CID 87865961 is NCCc1ccccc1NC[C@@H]([As])CCC/N=C(\N)N[N+](=O)[O-].
What is the InChIKey of CID 87865961?
The InChIKey is ZIDULOJFLZXSSL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23AsN6O2/c15-12(5-3-9-18-14(17)20-21(22)23)10-19-13-6-2-1-4-11(13)7-8-16/h1-2,4,6,12,19H,3,5,7-10,16H2,(H3,17,18,20)/t12-/m0/s1.
What are the key properties of CID 87865961?
CID 87865961 has a molecular weight of 382.30 g/mol, XLogP of 0.43, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87865961 is sourced from PubChem (CID 87865961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).