(2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate

C22H36N2O4 — CID 122693836

IUPAC(2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate
SMILESCCCCCC(C)N(C(=O)OCc1ccccc1[N+](=O)[O-])C(C)CCCCC
InChIInChI=1S/C22H36N2O4/c1-5-7-9-13-18(3)23(19(4)14-10-8-6-2)22(25)28-17-20-15-11-12-16-21(20)24(26)27/h11-12,15-16,18-19H,5-10,13-14,17H2,1-4H3
InChIKeyNJXACKPKVNPSFX-UHFFFAOYSA-N
MW392.54 g/mol
LogP6.47
Rot. Bonds13

About (2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate

(2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate (PubChem CID 122693836) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is (2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate
PubChem CID122693836
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Name(2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate
SMILESCCCCCC(C)N(C(=O)OCc1ccccc1[N+](=O)[O-])C(C)CCCCC
InChIInChI=1S/C22H36N2O4/c1-5-7-9-13-18(3)23(19(4)14-10-8-6-2)22(25)28-17-20-15-11-12-16-21(20)24(26)27/h11-12,15-16,18-19H,5-10,13-14,17H2,1-4H3
InChIKeyNJXACKPKVNPSFX-UHFFFAOYSA-N
XLogP6.47
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(2-nitrophenyl)methyl N,N-di(nonan-4-yl)carbamate
CID 122693825
1-(2-methylheptyl)-2-nitrobenzene
CID 170184203
1-(2-nitrophenyl)nonan-2-amine
CID 61078660
[ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate
CID 175027742
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
1-[(2-nitrophenyl)methoxy]heptan-2-one
CID 70357345
(2-nitrophenyl)methyl carbamate
CID 21490181
bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate
CID 87546661
(2-nitrophenyl)methyl deuteriophosphanylformate
CID 59423019
1-(2-bromodecyl)-2-nitrobenzene
CID 65428547
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate
CID 87561557

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate?
The IUPAC name of (2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate (CID 122693836) is (2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate.
What is the SMILES notation for (2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate?
The canonical SMILES for (2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate is CCCCCC(C)N(C(=O)OCc1ccccc1[N+](=O)[O-])C(C)CCCCC.
What is the InChIKey of (2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate?
The InChIKey is NJXACKPKVNPSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-5-7-9-13-18(3)23(19(4)14-10-8-6-2)22(25)28-17-20-15-11-12-16-21(20)24(26)27/h11-12,15-16,18-19H,5-10,13-14,17H2,1-4H3.
What are the key properties of (2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate?
(2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate has a molecular weight of 392.54 g/mol, XLogP of 6.47, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate is sourced from PubChem (CID 122693836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).