ethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate

C23H20N3O4+ — CID 166612172

IUPACethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)c1ccccc1c(-c1ccc([N+](=O)[O-])cc1)[n+]2C
InChIInChI=1S/C23H19N3O4/c1-3-30-23(27)24-16-10-13-21-20(14-16)18-6-4-5-7-19(18)22(25(21)2)15-8-11-17(12-9-15)26(28)29/h4-14H,3H2,1-2H3/p+1
InChIKeyRENIHFJDABRVEX-UHFFFAOYSA-O
MW402.43 g/mol
LogP4.96
Rot. Bonds4

About ethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate

ethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate (PubChem CID 166612172) has the molecular formula C23H20N3O4+ and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate
PubChem CID166612172
Molecular FormulaC23H20N3O4+
Molecular Weight402.43 g/mol
Exact Mass402.14
IUPAC Nameethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)c1ccccc1c(-c1ccc([N+](=O)[O-])cc1)[n+]2C
InChIInChI=1S/C23H19N3O4/c1-3-30-23(27)24-16-10-13-21-20(14-16)18-6-4-5-7-19(18)22(25(21)2)15-8-11-17(12-9-15)26(28)29/h4-14H,3H2,1-2H3/p+1
InChIKeyRENIHFJDABRVEX-UHFFFAOYSA-O
XLogP4.96
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate
CID 24841100
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
ethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate
CID 24841175
ethyl N-[6-[(4-aminophenyl)methyl]-5-methylphenanthridin-5-ium-8-yl]carbamate
CID 24841060
(4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate
CID 69315801
ethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate
CID 45009508
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588
butyl N-(4-nitrophenyl)carbamate
CID 522878
ethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate
CID 24841141
ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate
CID 10784374
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
propyl N-(3-nitrophenyl)carbamate
CID 522989

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate?
The IUPAC name of ethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate (CID 166612172) is ethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)c1ccccc1c(-c1ccc([N+](=O)[O-])cc1)[n+]2C.
What is the InChIKey of ethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate?
The InChIKey is RENIHFJDABRVEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19N3O4/c1-3-30-23(27)24-16-10-13-21-20(14-16)18-6-4-5-7-19(18)22(25(21)2)15-8-11-17(12-9-15)26(28)29/h4-14H,3H2,1-2H3/p+1.
What are the key properties of ethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate?
ethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate has a molecular weight of 402.43 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate is sourced from PubChem (CID 166612172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).