(4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate

C14H21N2O8P — CID 66606031

IUPAC(4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate
SMILESO=C(NCCCCCCOP(=O)(O)O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N2O8P/c17-14(15-9-3-1-2-4-10-24-25(20,21)22)23-11-12-5-7-13(8-6-12)16(18)19/h5-8H,1-4,9-11H2,(H,15,17)(H2,20,21,22)
InChIKeyNVCNEBJLDGDPKP-UHFFFAOYSA-N
MW376.30 g/mol
LogP2.49
Rot. Bonds11

About (4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate

(4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate (PubChem CID 66606031) has the molecular formula C14H21N2O8P and a molecular weight of 376.30 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate
PubChem CID66606031
Molecular FormulaC14H21N2O8P
Molecular Weight376.30 g/mol
Exact Mass376.10
IUPAC Name(4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate
SMILESO=C(NCCCCCCOP(=O)(O)O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N2O8P/c17-14(15-9-3-1-2-4-10-24-25(20,21)22)23-11-12-5-7-13(8-6-12)16(18)19/h5-8H,1-4,9-11H2,(H,15,17)(H2,20,21,22)
InChIKeyNVCNEBJLDGDPKP-UHFFFAOYSA-N
XLogP2.49
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176
benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
CID 14250016
(4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate
CID 70512466
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate
CID 139647391
(Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid
CID 88735376
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
2-(difluoromethyl)-2,5-bis[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 71449794
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate (CID 66606031) is (4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate is O=C(NCCCCCCOP(=O)(O)O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate?
The InChIKey is NVCNEBJLDGDPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N2O8P/c17-14(15-9-3-1-2-4-10-24-25(20,21)22)23-11-12-5-7-13(8-6-12)16(18)19/h5-8H,1-4,9-11H2,(H,15,17)(H2,20,21,22).
What are the key properties of (4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate?
(4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate has a molecular weight of 376.30 g/mol, XLogP of 2.49, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate is sourced from PubChem (CID 66606031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).